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Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

14 SOLAR ENERGY↗

Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute

The FASTMath SciDAC Institute addressed two key challenges that application scientists faced at the beginning of SciDAC-3. First, FASTMath helped them continue to improve the quality of their simulations by increasing accuracy and reliability of both their software and algorithms. Second, FASTMath helped them adapt their computations to make effective use of high-end computing facilities acquired by DOE over the past five years. This required the development of new mathematical algorithms that were appropriate for the physics problems being solved, implementations that scaled to million-way parallelism, and software that effectively leveraged both distributed memory and on-node parallelism. The Rensselaer Polytechnic Institute team’s efforts focused on the unstructured mesh technologies developed by FASTMath.

97 MATHEMATICS AND COMPUTING↗

Upgrade of Core Conduction Cooldown Test Facility Control System

The CCCTF was designed and installed at ORNL in the 1990s for high-temperature gas-cooled reactor accident simulation. It is located within a modular hot cell housed in the IFEL facility. In 2008 and 2009, modifications were made to the CCCTF in preparation for AGR safety testing. A new airlock was designed and installed to better support periodic exchange of the fission product deposition cups while maintaining the fuel at safety test temperature, and modifications were made to add routines to the existing user interface software for computer-controlled automation of the He sweep gas flow and liquid nitrogen supply to the 85Kr cold traps. However, the furnace control hardware and software remained essentially unchanged. At the conclusion of the AGR-1 and AGR-2 PIE campaigns, continued use of the CCCTF was in question because of the gradual obsolescence of the hardware and software used to control the furnace and ancillary systems that make up the CCCTF. Therefore, an effort was undertaken to replace all the obsolete components with new hardware and update the software to increase system reliability and ensure this capability’s maintenance for future research and fuel qualification efforts. The modifications included creating a new National Instruments (NI) LabVIEW-based control system with a graphical user interface (GUI).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

StructuredFuzzer: Fuzzing Structured Text-Based Control Logic Applications

Rigorous testing methods are essential for ensuring the security and reliability of industrial controller software. Fuzzing, a technique that automatically discovers software bugs, has also proven effective in finding software vulnerabilities. Unsurprisingly, fuzzing has been applied to a wide range of platforms, including programmable logic controllers (PLCs). However, current approaches, such as coverage-guided evolutionary fuzzing implemented in the popular fuzzer American Fuzzy Lop Plus Plus (AFL++), are often inadequate for finding logical errors and bugs in PLC control logic applications. They primarily target generic programming languages like C/C++, Java, and Python, and do not consider the unique characteristics and behaviors of PLCs, which are often programmed using specialized programming languages like Structured Text (ST). Furthermore, these fuzzers are ill suited to deal with complex input structures encapsulated in ST, as they are not specifically designed to generate appropriate input sequences. This renders the application of traditional fuzzing techniques less efficient on these platforms. To address this issue, this paper presents a fuzzing framework designed explicitly for PLC software to discover logic bugs in applications written in ST specified by the IEC 61131-3 standard. The proposed framework incorporates a custom-tailored PLC runtime and a fuzzer designed for the purpose. We demonstrate its effectiveness by fuzzing a collection of ST programs that were crafted for evaluation purposes. We compare the performance against a popular fuzzer, namely, AFL++. The proposed fuzzing framework demonstrated its capabilities in our experiments, successfully detecting logic bugs in the tested PLC control logic applications written in ST. On average, it was at least 83 times faster than AFL++, and in certain cases, for example, it was more than 23,000 times faster.

47 OTHER INSTRUMENTATION↗

Convolution Correction Factor Adjustments on Static PRA Models for Event Assessment

Current probabilistic risk assessment (PRA) models will contain cut sets that have time-constrained basic events such as switched components, recovery of failed components, and failures in time. For these cut sets that have multiple time-constrained events that interact (e.g., offsite power recover at the same time as multiple diesel generators fail to run), there is the possibility that the minimal cut set quantified result is too large. Since current PRA models typically assume that the accident scenario starts at “time zero,” the fails-to-run basic events use this starting time as the basis for their respective reliability models. Over time, the standard practice was to recognize this issue and accept it as part of the conservatism built into the event tree/fault tree PRA models. However, now that these same PRA models are being used in a regulatory forum, this conservatism needs to be addressed. Further, this issue exists not only for the baseline PRA results, but for deficiencies that have been observed or those that have the potential of occurrence, whether the deficiency is complete failure or just a degraded condition. We have found that this conservatism becomes very important when evaluating scenarios such as station blackout sequences and other loss of offsite power sequences. This paper will address the theory and implemented process used by the Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) PRA software. Starting with SAPHIRE version 8, the process that was developed is to calculate a “convolution correction factor” based on three distinct calculations. The first calculation is the cut set based frequency calculated via the standard event tree/fault tree PRA model (assuming all run failures start at time equal to zero). The second calculation is to perform the exact time-constrained calculation by integrating the component failure models over the time period of interest (e.g., time to recover, a mission time). For example, this exact calculation for the case of the diesel generators is to convolve their failure models with the offsite power recovery model to obtain the exact frequency. The third calculation is to produce the convolution correction factor by dividing the exact frequency calculation by the standard cut set frequency. This convolution correction factor is then applied to the PRA cut sets in order to remove the time-constrained conservatism. The process used to obtain the convolution correction factor for the baseline PRA is important; however, in this paper we also describe what happens when there is degradation of a component or a potential deficiency. These issues become very important in order to ensure that the convolution correction factor is re-calculated correctly. If the correction factor does not get re-calculated and the same baseline convolution correction factor is used, the final analysis result could be over conservative or under conservative. This paper will discuss how these issues are addressed and provide examples on how SAPHIRE automatically makes the necessary adjustments. MathCad verification results can be computed using the provided equations and input data.

99 GENERAL AND MISCELLANEOUS↗

Probabilistic Risk Assessment of Flexible Power Operation of a Nuclear Power Plant

Nuclear power plants (NPPs) are becoming cost prohibitive to operate. This is due to historically low natural gas prices and wind and solar prices often being less than the marginal cost of operating baseload coal and NPPs, which sometimes forces NPPs to pay for the electricity they create. Thus, the feasibility of using part of the heat from an NPP to create other commodities such as hydrogen is being evaluated; operating in this way is called flexible power operation (FPO). To change the NPP design and operation, a license review must happen. Part of the review is the Probabilistic Risk Assessment (PRA) which proves the safety of the design and operation by identifying sequences of events that result in plant failure and estimating their likelihood of occurrence. A Level 1 PRA model that evaluates the risk of removing heat from the secondary side of NPP was created. The model was developed using Systems Analysis Program for Hands-On Integrated Reliability Evaluations (SAPHIRE 8) software to calculate core damage frequency (CDF). It is a fault tree that represents the possible pathways that could lead to a loss of steam inventory in the secondary loop. A loss of steam inventory can induce steam generator tube rupture or other events that activates response systems to avoid core damage. This is the main concern for the Nuclear Regulatory Commission (NRC), the group in the United States that licenses NPPs. This model will calculate a total CDF of any of these pathways occurring which will be compared to the baseline CDF in a generic NPP PRA for licensing support.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Southwest Wind Power R&D Test Site Development at the National Wind Technology Center (CRADA CRD-12-00472 Final Report)

Southwest Windpower, Inc. (SWWP) has been designing and distributing small wind turbines for more than 22 years and is the recognized global leader in the design, manufacturing and distribution of small wind systems (400-3000 watts). The company has been a pioneer in the development of wind technology and has built and shipped more than 170,000 wind turbines to over 120 countries worldwide. Headquartered in Flagstaff AZ, SWWP has sales representatives in over 88 countries. Applications for SWWP systems include residential homes, commercial properties, micro grids, remote cabins, telecom transmitters, offshore platforms, water pumping and sailboats. In addition, U.S. Department of Defense uses SWWP’s products in Forward Operating Bases (FOB’s), USGS uses them for remote monitoring of glacier movements and the CIA uses them to provide power seismic monitoring. Today, SWWP plans development of new technologies to address distributed energy market needs and become even more aggressive in international markets. This strategy includes extensive Research, Development, Demonstration & Deployment (RDD&D) activities to improve existing production line into more simple, reliable, and cost-effective wind turbine systems. Important part of such activities is the field testing of the new systems, which should provide: (i) validation of the reliable operation of hardware and software; (ii) validation of numerical models of the system and its components; (iii) field comparison of various control and optimization strategies; (iv) customized reliability testing; (v) customized monitoring and analysis testing; and (vi) IEC certification testing (vii) filed demonstration of system performance and reliability. Such field testing facility should encompass multiple towers and appropriate data acquisition systems. SWWP is exploring to move part of the engineering department to Colorado, and execute its RDD&D strategies in this new location. Partnership with NREL will provide great insights into SWWP’s RDD&D processes and more efficient commercialization by utilizing NWTC as the field testing site, and working close with NREL personnel. NWTC is ideally suited to strain the design. NREL is very experienced with customized and IEC testing. During this project, Southwest Windpower aims to improve the value proposition of distributed renewable energy, and make it a competitive choice in the energy markets. As of today, more then 170,000 small wind turbines, manufactured in the U.S., are installed in more then 180 countries. With the improved value proposition, Southwest Windpower wants to create and address new market needs, substantially increase its sales domestically and internationally, which should have positive impact on the creation of American jobs, competitiveness of U.S. economy, export or U.S. products, and the use of renewable energy.

17 WIND ENERGY↗

SU-F-T-163: Improve Proton Therapy Efficiency: Report of a Workshop

Purpose: The technology of proton therapy, especially the pencil beam scanning technique, is evolving very quickly. However, the efficiency of proton therapy seems to lag behind conventional photon therapy. The purpose of the abstract is to report on the findings of a workshop on improvement of QA, planning and treatment efficiency in proton therapy. Methods: A panel of physicists, clinicians, and vendor representatives from over 18 institutions in the United States and internationally were convened in Knoxville, Tennessee in November, 2015. The panel discussed several topics on how to improve proton therapy efficiency, including 1) lean principle and failure mode and effects analysis, 2) commissioning and machine QA, 3) treatment planning, optimization and evaluation, 4) patient positioning and IGRT, 5) vendor liaison and machine availability, and 6) staffing, education and training. Results: The relative time needed for machine QA, treatment planning & check in proton therapy was found to range from 1 to 2.5 times of that in photon therapy. Current status in proton QA, planning and treatment was assessed. Key areas for efficiency improvement, such as elimination of unnecessary QA items or steps and development of efficient software or hardware tools, were identified. A white paper to summarize our findings is being written. Conclusion: It is critical to improve efficiency by developing reliable proton beam lines, efficient software tools on treatment planning, optimization and evaluation, and dedicated proton QA device. Conscious efforts and collaborations from both industry leaders and proton therapy centers are needed to achieve this goal and further advance the technology of proton therapy.

60 APPLIED LIFE SCIENCES↗

Complexity and error potential of digital I and C - 135

Utilization of digital I and C for application in nuclear power plants led to a growing discussion on how to create methods for a probabilistic evaluation on such systems. Issues arise on the one hand due to a lack of commonly accepted models for quantitative evaluation of availability and reliability and on the other hand due to the integration of such models into the evaluation of reliability of an overall system. Nevertheless programmable and even more complex systems are implemented to satisfy growing functionality requirements. Therefore the question for a method to evaluate the reliability of systems based on software or on programmable logic became even more urgent. The approach described is based on the commonly accepted assumption that more complex designs are less reliable. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Operationalizing Synchrophasors for Enhanced Grid Reliability and Asset Utilization

The report discusses the development of production-grade synchrophasor software applications. The objective is to improve system reliability and asset utilization for offline as well as real-time considerations, as per the Department of Energy (DOE) guidelines specified by Funding Opportunity Announcement (FOA) DE-FOA-0001492. On the one hand, we have developed grid management applications on how to transform synchrophasor-based monitoring into operator guidance, and commercial grade tools addressing industry needs such as NERC Reliability Standards (MOD 26, MOD 27 and MOD 33). On the other hand, with the wide industrial adoption in mind, the developed applications have been fully discussed with utility partners and installed in the utility partners site including 6 field tests. The Model Validation and Calibration software module has been integrated into GE’s PhasorAnalyticsTM. The first commercial contract has been signed even before the close date of this project. The Angle-based Grid Management (AGM), Fast Voltage Security Assessment (FastVSA), Enhanced Islanding Monitoring(EIM) and Enhanced Disturbance Management (EDM) have been integrated into GE’s Grid Stability Assessment line of applications in e-terra Suite of EMS product.

24 POWER TRANSMISSION AND DISTRIBUTION↗

LLNL Response to the DOE ASCR RFI, "Stewardship of Software for Scientific and High-Performance Computing"

For decades, Lawrence Livermore National Laboratory (LLNL) has been engaged in significant research, development, and support for software to enable scientific computing and, particularly, the use of high performance computing (HPC) in the NNSA mission space. In particular, the move in the mid-1990’s to simulation as a leading component of stockpile stewardship through the ASCI and the successor ASC programs, as well as the need for reliable data acquisition and control software for the National Ignition Facility, have been important drivers in building expertise in production-quality software development at LLNL. LLNL has also been a leader in the DOE SciDAC FASTMath Institute and the DOE Exascale Computing Project (ECP), both of which have striven to make scientific computing software – in particular, the enabling technologies underpinning simulation capabilities – more widely adopted and sustainable. As such, we believe that our experience can inform the broader goal of software stewardship for scientific and high-performance computing. LLNL strongly supports the formation of a new DOE ASCR program element in software stewardship and sustainment. Historically, DOE ASCR has funded applied mathematics and computer science research that has led to the development of important new capabilities and algorithms that are expressed as artifacts in research software. Such frameworks, libraries, and tools have seldom been directly funded to address the important issues of code maintenance, documentation, robustness, and community building. Software engineering and support have typically been done on the side in support of the ASCR-driven research products. DOE funding priorities have been slow to recognize that good software engineering, the kind that ensures research investments have more adoption and longevity, requires significant resources. Based upon our experiences, we have prepared this response to highlight the concerns and issues we believe to be important as DOE ASCR considers its role in scientific software stewardship. We believe that role is important and will require a significant investment of new funding to legitimately support the technologies past and future DOE ASCR investments have and will produce to facilitate their uptake and adoption in the broader scientific computing community. Following a summary of our involvement in scientific software development, the remainder our response is organized around the nine topics specifically identified in the RFI.

97 MATHEMATICS AND COMPUTING↗

Efficacy of Automated Supplying Artery Tracking Software Using Multidetector-Row Computed Tomography Images for Emergent Transcatheter Arterial Embolization

PurposeTo assess the reliability of a prototype automated supplying artery tracking software (ASATS) using multidetector-row CT (MDCT) images in emergent TAE.Materials and MethodsConsecutive 53 patients underwent 57 sessions of emergent TAE during 7 months. Twenty-one cases were excluded due to a lack of CT data (n = 12) or negative angiographic findings (n = 9). Remaining 34 sessions of TAE and MDCT images in 32 patients (mean age 62.9 years; age range 37–92 years) were enrolled. ASATS was retrospectively conducted for the identification of supplying arteries which were confirmed with angiography (automated method). Manual modification was added as needed (semi-automated method). Two observers independently reviewed the MDCT images to detect supplying arteries (manual method). Detectability of supplying artery and time to analysis were compared among the automated, semi-automated, and manual methods by both observers.ResultsA total of 64 bleeding sites were demonstrated on angiography. The detectability was 28 (43.8%) for automated method, 53 (82.8%) for semi-automated method, 55 (85.9%) for observer 1, and 58 (90.6%) for observer 2. Detectability of semi-automated method was significantly better than of automated method (P = 0.000) and comparable with manual method by both observers (P = 0.193 and 0.081). Average time to analysis was 185.4 s for automated method, 297.2 s for semi-automated method, 186.2 s for observer 1, and 243.7 s for observer 2.ConclusionASATS has a sufficient ability to identify supplying arteries of bleeding by adding manual modification as needed and can be used for emergent TAE. Level of Evidence: Level 4, Case Control Study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Ambassador Project (Final Report)

SEL, in collaboration with its partners, performed research, development and demonstration of a trust, data, and resource management software layer enabling multiple software applications from different suppliers to operate in a Software Defined Infrastructure. The Energy sector has successfully deployed Software Defined Networking (SDN) technology and is rapidly scaling deployments. One major benefit of SDN is the abstracted centralized nature of the orchestration and management of the network. This architecture enables end users to deploy new technology and capabilities as quickly as they perform firmware upgrades to field devices. When an end user needs to roll trucks to install new equipment, they simply deploy new software to run on top of this SD-Infrastructure. This has attracted many software companies to develop value added features and introduce new capabilities, which is all good for the industry but has also introduced new challenges, including how to manage trust between these software applications, how to manage the data integrity and access, and how to manage access to the network resources each of these software applications are demanding. Completion of this project developed and demonstrated a safe and reliable resource scheduler and cybersecurity trust management communication platform allowing multiple software applications to operate in a SD-Infrastructure resulting in the commercialization of a software eco-system and architecture that maintains interoperability, cybersecurity, and reliability where the end user can safely scale out their software to leverage the powerful benefits of SDN.

97 MATHEMATICS AND COMPUTING↗

An optimization model for collection, haul, transfer, treatment and disposal of infectious medical waste: Application to a Greek region

Highlights: • We developed an optimization model to minimize cost of infectious waste management. •Two different software were used for model solution. • Model optimizes locations and capacities of treatment plants and transfer stations. • The higher percentage of total cost was due to construction of the treatment plant. • Sensitivity analysis with respect to fuel cost and waste production was conducted. - Abstract: The objective of this work was to develop an optimization model to minimize the cost of a collection, haul, transfer, treatment and disposal system for infectious medical waste (IMW). The model calculates the optimum locations of the treatment facilities and transfer stations, their design capacities (t/d), the number and capacities of all waste collection, transport and transfer vehicles and their optimum transport path and the minimum IMW management system cost. Waste production nodes (hospitals, healthcare centers, peripheral health offices, private clinics and physicians in private practice) and their IMW production rates were specified and used as model inputs. The candidate locations of the treatment facilities, transfer stations and sanitary landfills were designated, using a GIS-based methodology. Specifically, Mapinfo software with exclusion criteria for non-appropriate areas was used for siting candidate locations for the construction of the treatment plant and calculating the distance and travel time of all possible vehicle routes. The objective function was a non-linear equation, which minimized the total collection, transport, treatment and disposal cost. Total cost comprised capital and operation costs for: (1) treatment plant, (2) waste transfer stations, (3) waste transport and transfer vehicles and (4) waste collection bins and hospital boxes. Binary variables were used to decide whether a treatment plant and/or a transfer station should be constructed and whether a collection route between two or more nodes should be followed. Microsoft excel software was used as installation platform of the optimization model. For the execution of the optimization routine, two completely different software were used and the results were compared, thus, resulting in higher reliability and validity of the results. The first software was Evolver, which is based on the use of genetic algorithms. The second one was Crystal Ball, which is based on Monte Carlo simulation. The model was applied to the Region of East Macedonia – Thrace in Greece. The optimum solution resulted in one treatment plant located in the sanitary landfill area of Chrysoupolis, required no transfer stations and had a total management cost of 38,800 €/month or 809 €/t. If a treatment plant is sited in the most eastern part of the Region, i.e., the industrial area of Alexandroupolis, the optimum solution would result in a transfer station of 23 m{sup 3}, located near Kavala General Hospital, and a total cost of 39,800 €/month or 831 €/t. A sensitivity analysis was conducted and two alternative scenarios were optimized. In the first scenario, a 15% rise in fuel cost and in the second scenario a 25% rise in IMW production were considered. At the end, a cost calculation in €/t/km for every type of vehicle used for haul and transfer was conducted. Also, the cost of the whole system was itemized and calculated in €/t/km and €/t. The results showed that the higher percentage of the total cost was due to the construction of the treatment plant.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Incorporating FLEX Strategies in Multi-Unit Probabilistic Risk Assessment

The catastrophic Fukushima nuclear accident reminded nuclear community about the possibilities of extreme accident scenarios, including those involving multiple reactor units on the same site. As the responses to the Fukushima accident, the nuclear power industry developed and implemented a series of strategies, including the Diverse and Flexible Coping Strategies (FLEX), to enhance the coping capacities of nuclear power plants (NPPs) under extreme accidents. This study intends to examine the impact of FLEX strategies on the risk from all the reactor units on the same NPP site, including risks from accidents involving a single unit and from accidents involving multiple units. The fundamental, methodological element of this study is Multi-Unit Probabilistic Risk Assessment (MUPRA), which requires a shift in Probabilistic Risk Assessment (PRA) from a “one-reactor-at-a-time” mindset to a “considering all reactors sharing a site as a unity” one. An integrated modeling approach for multi-unit event sequence development will be leveraged to develop MUPRA model and address the intra-unit and inter-unit dependencies. Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE), a PRA software developed and maintained by Idaho National Laboratory (INL) for the U.S. Nuclear Regulatory Commission (NRC), will serve as the platform for MUPRA modeling. This study selects Loss Of Offsite Power (LOOP) as a representative initiating event, which may occur on a generic two-unit NPP site and impacts both reactor units on the site. First, an MUPRA model, including multi-unit event trees, will be developed to obtain single-unit and multi-unit accident scenarios. Next, different FLEX strategies will be assumed, including FLEX equipment for a unit cannot be used for another unit, FLEX equipment for multiple units can be used in a cross-connected manner, etc. Lastly, the effectiveness of each postulated FLEX strategy will be evaluated by incorporating the corresponding FLEX equipment and deployment logic in the MUPRA model.

99 GENERAL AND MISCELLANEOUS↗

Development of BATAN’s texture diffractometer (current status)

Texture Diffractometer, called DN2, is one of neutron diffractometers in BATAN which is dedicated for texture measurement using neutron diffraction method. To obtain better performance of the DN2, a flight tube goniometer have been installed between the monochromator and sample position. By adjusting the flight tube goniometer, defocusing effect at direct beam and background effect could be reduced significantly. Some experiments have been carried out to characterize DN2 performance. The flight tube goniometer alignment and neutron wavelength calibration were characterized using silicon standard sample Si640d. Data refinement of diffraction pattern was analyzed using MAUD software and it is obtained reliability factor with background, R{sub wpb}, reduced significantly, from 42.53 % to 19.36 % after setting of flight tube goniometer. Reliability factor without background (R{sub wp}) was reduced from 27.41% to 21.36%. Calibrated of neutron wavelengh, λ = 1,2799 Angstrom is obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Open-source electrochemical cell for in situ X-ray absorption spectroscopy in transmission and fluorescence modes

X-ray spectroscopy is a valuable technique for the study of many materials systems. Characterizing reactions in situ and operando can reveal complex reaction kinetics, which is crucial to understanding active site composition and reaction mechanisms. In this project, the design, fabrication and testing of an open-source and easy-to-fabricate electrochemical cell for in situ electrochemistry compatible with X-ray absorption spectroscopy in both transmission and fluorescence modes are accomplished via windows with large opening angles on both the upstream and downstream sides of the cell. Using a hobbyist computer numerical control machine and free 3D CAD software, anyone can make a reliable electrochemical cell using this design. Onion-like carbon nanoparticles, with a 1:3 iron-to-cobalt ratio, were drop-coated onto carbon paper for testing in situ X-ray absorption spectroscopy. Cyclic voltammetry of the carbon paper showed the expected behavior, with no increased ohmic drop, even in sandwiched cells. Chronoamperometry was used to apply 0.4 V versus reversible hydrogen electrode, with and without 15 min of oxygen purging to ensure that the electrochemical cell does not provide any artefacts due to gas purging. The XANES and EXAFS spectra showed no differences with and without oxygen, as expected at 0.4 V, without any artefacts due to gas purging. The development of this open-source electrochemical cell design allows for improved collection of in situ X-ray absorption spectroscopy data and enables researchers to perform both transmission and fluorescence simultaneously. It additionally addresses key practical considerations including gas purging, reduced ionic resistance and leak prevention.

08 HYDROGEN↗